[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium

C10H24N2+2 — CID 7138352

IUPAC[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
SMILESCC[C@@H]([NH3+])C[NH+]1CCCCCC1
InChIInChI=1S/C10H22N2/c1-2-10(11)9-12-7-5-3-4-6-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1
InChIKeyPPORNUPGBYPNFQ-SNVBAGLBSA-P
MW172.32 g/mol
LogP-0.53
Rot. Bonds3

About [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium

[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium (PubChem CID 7138352) has the molecular formula C10H24N2+2 and a molecular weight of 172.32 g/mol. Its IUPAC name is [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium.

Molecular Properties

Compound Name[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
PubChem CID7138352
Molecular FormulaC10H24N2+2
Molecular Weight172.32 g/mol
Exact Mass172.19
IUPAC Name[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium
SMILESCC[C@@H]([NH3+])C[NH+]1CCCCCC1
InChIInChI=1S/C10H22N2/c1-2-10(11)9-12-7-5-3-4-6-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1
InChIKeyPPORNUPGBYPNFQ-SNVBAGLBSA-P
XLogP-0.53
TPSA32.08 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

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Related Compounds

[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)butan-2-yl]azanium
CID 7138338
[(2R)-4-(azepan-1-ium-1-yl)butan-2-yl]azanium
CID 7219851
1-(2-methylpropyl)piperidin-1-ium tetrafluoroborate
CID 175449406
1-propylpiperidin-1-ium
CID 36689403
[(2S)-3-azaniumyl-2-hydroxypropyl]-[(2R)-2-hydroxy-3-piperidin-1-ium-1-ylpropyl]-methylazanium
CID 2260105
(2S)-3-pyrrolidin-1-ium-1-ylpropane-1,2-diol
CID 6951375
2-piperidin-1-ium-1-ylethylazanium
CID 6919057
1-ethylpyrrolidin-1-ium tetrafluoroborate
CID 87289720
bis(1-ethylpyrrolidin-1-ium) ditetrafluoroborate
CID 142722303
cyclobutane;2,3-dimethylpentane
CID 145154125
1-(2-ethylsulfonylethyl)piperidin-1-ium
CID 7200796
(1R)-1-phenyl-2-piperidin-1-ium-1-ylethanol
CID 7354795

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The IUPAC name of [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium (CID 7138352) is [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium.
What is the SMILES notation for [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The canonical SMILES for [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium is CC[C@@H]([NH3+])C[NH+]1CCCCCC1.
What is the InChIKey of [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium?
The InChIKey is PPORNUPGBYPNFQ-SNVBAGLBSA-P. The full InChI is InChI=1S/C10H22N2/c1-2-10(11)9-12-7-5-3-4-6-8-12/h10H,2-9,11H2,1H3/p+2/t10-/m1/s1.
What are the key properties of [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium?
[(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium has a molecular weight of 172.32 g/mol, XLogP of -0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(azepan-1-ium-1-yl)butan-2-yl]azanium is sourced from PubChem (CID 7138352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).